LUSE VDW: Difference between revisions
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Description: {{TAG|LUSE_VDW}}=.TRUE. switches on the use of a nonlocal vdW-DF functional. These functionals depend on the electron density at two points in space and model long-range van der Waals (dispersion) correlation effects. | Description: {{TAG|LUSE_VDW}}=.TRUE. switches on the use of a nonlocal vdW-DF functional. These functionals depend on the electron density at two points in space and model long-range van der Waals (dispersion) correlation effects. | ||
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{{NB|mind|In versions of VASP prior to 6.4.0, a meta-GGA functional (e.g., SCAN) could be combined only with the rVV10 nonlocal functional. Conversely, a GGA functional could be combined only with the original nonlocal functional of Dion ''et al.''. This restriction is lifted since VASP.6.4.0 thanks to the introduction of the {{TAG|IVDW_NL}} tag.}} | {{NB|mind|In versions of VASP prior to 6.4.0, a meta-GGA functional (e.g., SCAN) could be combined only with the rVV10 nonlocal functional. Conversely, a GGA functional could be combined only with the original nonlocal functional of Dion ''et al.''. This restriction is lifted since VASP.6.4.0 thanks to the introduction of the {{TAG|IVDW_NL}} tag.}} | ||
Revision as of 10:34, 16 February 2023
LUSE_VDW = [logical]
Default: LUSE_VDW = .FALSE.
Description: LUSE_VDW=.TRUE. switches on the use of a nonlocal vdW-DF functional. These functionals depend on the electron density at two points in space and model long-range van der Waals (dispersion) correlation effects.
| Mind: In versions of VASP prior to 6.4.0, a meta-GGA functional (e.g., SCAN) could be combined only with the rVV10 nonlocal functional. Conversely, a GGA functional could be combined only with the original nonlocal functional of Dion et al.. This restriction is lifted since VASP.6.4.0 thanks to the introduction of the IVDW_NL tag. |
Related tags and articles
GGA, METAGGA, IVDW_NL, Nonlocal vdW-DF functionals